2-nitroacridine

• ChemBase ID: 75429
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: n1c2c(cc3ccccc13)cc(cc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)cc1c(n2)cccc1
• InChI: InChI=1S/C13H8N2O2/c16-15(17)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8H
• InChIKey: VAPQAGMSICPBKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitroacridine
• IUPAC Traditional name: 2-nitroacridine
• Synonyms: 2-Nitroacridine 97%

Database IDs

• CAS Number: 29808-81-9
• MDL Number: MFCD07776937
• PubChem SID: 162040347
• PubChem CID: 298500

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0213022
• LogD (pH = 7.4): 3.4369202
• Log P: 3.4462118
• Molar Refractivity: 63.3822 cm^3
• Polarizability: 26.361837 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant